1-(6-hydroxy-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 482755
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC(C1)O)C(=O)C)C
• InChI: InChI=1S/C14H24N4O3/c1-11-13(8-18(15-11)5-6-19)7-16-3-4-17(12(2)20)10-14(21)9-16/h8,14,19,21H,3-7,9-10H2,1-2H3
• InChIKey: CHFIONHXBJKAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.445601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.375304
• LogD (pH = 7.4): -1.9479803
• Log P: -1.7725502
• 摩尔折射率: 90.6717 cm^3
• 极化性: 30.523481 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.26
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 4